35013-72-0|2,5-Dioxopyrrolidin-1-yl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pen

Introduction

CAS No. :	35013-72-0	MDL No. :
Formula :	C14H19N3O5S	Boiling Point :	-
Linear Structure Formula :	C2H4C2O2NOCO(CH2)4C5H7N2OS	InChI Key :	YMXHPSHLTSZXKH-RVBZMBCESA-N
M.W :	341.38	Pubchem ID :	6710714
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.18
TPSA :	130.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	15.3 mg/ml ; 0.0447 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	3.08 mg/ml ; 0.00902 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	2.3 mg/ml ; 0.00675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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